ergo
dft.h File Reference
#include <stdlib.h>
#include "functionals.h"
#include "basisinfo.h"
#include "molecule.h"
#include "grid_reader.h"

Go to the source code of this file.

Macros

#define EXTERN_C
 
#define RESTRICT   restrict
 
#define __CVERSION__
 
#define FSYM(a)   a ## _
 
#define FSYM2(a)   a ## _
 
#define ELEMENTS(arr)   (sizeof(arr)/sizeof(arr[0]))
 
#define __inline__
 

Typedefs

typedef void(* DFTPropEvalMaster) (void)
 
typedef void(* DFTPropEvalSlave) (real *work, int *lwork, const int *iprint)
 

Functions

EXTERN_C void dftpot0_ (FirstDrv *ds, const real *weight, const FunDensProp *dp)
 
EXTERN_C void dftpot1_ (SecondDrv *ds, const real *w, const FunDensProp *dp, const int *triplet)
 
EXTERN_C int dft_setfunc (const char *line)
 
EXTERN_C void grid_set_tmpdir (const char *tmpdir)
 
EXTERN_C real dft_get_xc (int nElectrons, const real *dmat, const BasisInfoStruct *bis, const Molecule *mol, const Dft::GridParams &gss, real *ksm, real *edfty, int nThreads)
 
EXTERN_C real dft_get_uxc (int nElectrons, const real *dmata, const real *dmatb, const BasisInfoStruct *bis, const Molecule *mol, const Dft::GridParams &gss, real *xca, real *xcb, real *edfty, int nThreads)
 

Variables

int(* fort_print )(const char *format,...)
 

Detailed Description

Definitions exported by the DFT module. Specific to full matrices, containing traces of Fortran influence and really deprecated...

(c) Pawel Salek, pawsa.nosp@m.@the.nosp@m.ochem.nosp@m..kth.nosp@m..se, feb 2002

Macro Definition Documentation

◆ __CVERSION__

#define __CVERSION__

◆ __inline__

#define __inline__

◆ ELEMENTS

#define ELEMENTS (   arr)    (sizeof(arr)/sizeof(arr[0]))

◆ EXTERN_C

#define EXTERN_C

◆ FSYM

#define FSYM (   a)    a ## _

◆ FSYM2

#define FSYM2 (   a)    a ## _

◆ RESTRICT

#define RESTRICT   restrict

Typedef Documentation

◆ DFTPropEvalMaster

typedef void(* DFTPropEvalMaster) (void)

◆ DFTPropEvalSlave

typedef void(* DFTPropEvalSlave) (real *work, int *lwork, const int *iprint)

Function Documentation

◆ dft_get_uxc()

EXTERN_C real dft_get_uxc ( int  nElectrons,
const real dmata,
const real dmatb,
const BasisInfoStruct bis,
const Molecule mol,
const Dft::GridParams gss,
real xca,
real xcb,
real edfty,
int  nThreads 
)

◆ dft_get_xc()

EXTERN_C real dft_get_xc ( int  nElectrons,
const real dmat,
const BasisInfoStruct bis,
const Molecule mol,
const Dft::GridParams gss,
real ksm,
real edfty,
int  nThreads 
)

◆ dft_setfunc()

EXTERN_C int dft_setfunc ( const char *  line)

◆ dftpot0_()

EXTERN_C void dftpot0_ ( FirstDrv ds,
const real weight,
const FunDensProp dp 
)

Referenced by xcCallbackGgaR(), and xcCallbackLdaR().

◆ dftpot1_()

EXTERN_C void dftpot1_ ( SecondDrv ds,
const real w,
const FunDensProp dp,
const int *  triplet 
)

Referenced by lin_resp_cb_b_lda().

◆ grid_set_tmpdir()

EXTERN_C void grid_set_tmpdir ( const char *  tmpdir)

Referenced by es_run(), main(), test_mol(), and test_small().

Variable Documentation

◆ fort_print

int(* fort_print) (const char *format,...)